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Molecule
Methylprednisolone
CAS: 83-43-2 · C22H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-43-2
- Molecular Formula
- C22H30O5
- Molecular Mass
- 374.48 g/mol
Identifiers
CAS Registry Number
83-43-2
SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChI Key
VHRSUDSXCMQTMA-PJHHCJLFSA-N
InChI
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
Names and Synonyms
- Methylprednisolone Synonym
- Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-6α-methyl- Synonym
- (6α,11β)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione Synonym
- Medrol Synonym
- Medrone Synonym
- Δ1-6α-Methylhydrocortisone Synonym
- Methylprednisolone Synonym
- 6α-Methylprednisolone Synonym
- Metrisone Synonym
- 11β,17,21-Trihydroxy-6α-methylpregna-1,4-diene-3,20-dione Synonym
- 11β,17α,21-Trihydroxy-6α-methyl-1,4-pregnadiene-3,20-dione Synonym
- Urbason Synonym
- Urbasone Synonym
- Wyacort Synonym
- 6α-Methyl-11β,17α,21β-trihydroxy-1,4-pregnadiene-3,20-dione Synonym
- Dopomedrol Synonym
- Besonia Synonym
- Promacortine Synonym
- Metastab Synonym
- Metilbetasone Synonym
- Medesone Synonym
- Medrate Synonym
- Moderin Synonym
- Noretona Synonym
- Urbazone Synonym
- Metipred Synonym
- U 7532 Synonym
- Methypred Synonym
- Suprametil Synonym
- NSC 19987 Synonym
- A-Methapred Synonym
- Medorol Synonym
- Medralone Synonym
- M-Prednisol Synonym
- Duralone Synonym
- Prednol Synonym
- Prednol L Synonym
- Solimedrol Synonym
- Metilprednisolone Synonym
- SW 196788 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.48 g/mol | CAS Common Chemistry |
| 374.4770000000001 g/mol | RDKit | |
| 374.477 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N | CAS Common Chemistry |
| Melting Point | 228-237 °C | CAS Common Chemistry |
| Name | Methylprednisolone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| 94.83 Ų | RDKit | |
| LogP | 1.8036 | RDKit |
| Molar Refractivity | 99.59540000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 374.20932406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 374.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H30O5.
